N-(4-cyano-2-ethylphenyl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase编号: 741902
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)CC)c1cc(CN2CC(=O)NCC2)ccc1
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)c1cccc(c1)CN1CCNC(=O)C1
• InChI: InChI=1S/C21H22N4O2/c1-2-17-10-15(12-22)6-7-19(17)24-21(27)18-5-3-4-16(11-18)13-25-9-8-23-20(26)14-25/h3-7,10-11H,2,8-9,13-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: DINOZYRMXJICRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-ethylphenyl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(4-cyano-2-ethylphenyl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• 别名: N-(4-cyano-2-ethylphenyl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.469992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3097906
• LogD (pH = 7.4): 2.539916
• Log P: 2.5438054
• 摩尔折射率: 106.3325 cm^3
• 极化性: 39.580097 Å^3
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -4.01
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 5